CID 238742

Nsc43268

Structural Information

Molecular Formula

C₁₁H₁₀Cl₂N₄

SMILES

CC1=CC(=NC(=N1)N)NC2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C11H10Cl2N4/c1-6-4-10(17-11(14)15-6)16-7-2-3-8(12)9(13)5-7/h2-5H,1H3,(H3,14,15,16,17)

InChIKey

SMYYXXRSZGDZRG-UHFFFAOYSA-N

Compound name

4-N-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 268.02826 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	269.03554	157.5
[M+Na]+	291.01748	168.4
[M-H]-	267.02098	160.9
[M+NH4]+	286.06208	172.3
[M+K]+	306.99142	161.5
[M+H-H2O]+	251.02552	150.0
[M+HCOO]-	313.02646	171.7
[M+CH3COO]-	327.04211	169.2
[M+Na-2H]-	289.00293	162.6
[M]+	268.02771	158.9
[M]-	268.02881	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe